acetonitrile;benzene;thiocarbonyl dichloride;hydrate

C9H11Cl2NOS — CID 174837993

IUPACacetonitrile;benzene;thiocarbonyl dichloride;hydrate
SMILESCC#N.O.S=C(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2H3N.CCl2S.H2O/c1-2-4-6-5-3-1;1-2-3;2-1(3)4;/h1-6H;1H3;;1H2
InChIKeyZOYVYMGKNTZRCN-UHFFFAOYSA-N
MW252.17 g/mol
LogP3.14
Rot. Bonds

About acetonitrile;benzene;thiocarbonyl dichloride;hydrate

acetonitrile;benzene;thiocarbonyl dichloride;hydrate (PubChem CID 174837993) has the molecular formula C9H11Cl2NOS and a molecular weight of 252.17 g/mol. Its IUPAC name is acetonitrile;benzene;thiocarbonyl dichloride;hydrate.

Molecular Properties

Compound Nameacetonitrile;benzene;thiocarbonyl dichloride;hydrate
PubChem CID174837993
Molecular FormulaC9H11Cl2NOS
Molecular Weight252.17 g/mol
Exact Mass250.99
IUPAC Nameacetonitrile;benzene;thiocarbonyl dichloride;hydrate
SMILESCC#N.O.S=C(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2H3N.CCl2S.H2O/c1-2-4-6-5-3-1;1-2-3;2-1(3)4;/h1-6H;1H3;;1H2
InChIKeyZOYVYMGKNTZRCN-UHFFFAOYSA-N
XLogP3.14
TPSA55.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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acetonitrile;benzene;ethane;1,1,1-trifluoroethane
CID 90885127
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CID 175366291
acetonitrile;chloroform;methanol;hydrate
CID 174543299
acetic acid;pentakis(acetonitrile)
CID 173433569
acetonitrile;benzene-1,3,5-tricarbonyl chloride
CID 175195500
tris(acetonitrile);chromium
CID 160909173
acetonitrile;hydron
CID 22154984
tris(acetonitrile);zirconium
CID 159931297

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene;thiocarbonyl dichloride;hydrate?
The IUPAC name of acetonitrile;benzene;thiocarbonyl dichloride;hydrate (CID 174837993) is acetonitrile;benzene;thiocarbonyl dichloride;hydrate.
What is the SMILES notation for acetonitrile;benzene;thiocarbonyl dichloride;hydrate?
The canonical SMILES for acetonitrile;benzene;thiocarbonyl dichloride;hydrate is CC#N.O.S=C(Cl)Cl.c1ccccc1.
What is the InChIKey of acetonitrile;benzene;thiocarbonyl dichloride;hydrate?
The InChIKey is ZOYVYMGKNTZRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H3N.CCl2S.H2O/c1-2-4-6-5-3-1;1-2-3;2-1(3)4;/h1-6H;1H3;;1H2.
What are the key properties of acetonitrile;benzene;thiocarbonyl dichloride;hydrate?
acetonitrile;benzene;thiocarbonyl dichloride;hydrate has a molecular weight of 252.17 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene;thiocarbonyl dichloride;hydrate is sourced from PubChem (CID 174837993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).